data_258 # _chem_comp.id 258 _chem_comp.name "(2-chloroethoxy)benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 Cl O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-01 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.609 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 258 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2RAY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 258 CAE CAE C 0 1 Y N N 27.102 7.259 4.540 -1.728 -1.266 0.339 CAE 258 1 258 CAC CAC C 0 1 Y N N 26.485 6.846 5.729 -3.079 -1.177 0.066 CAC 258 2 258 CAB CAB C 0 1 Y N N 25.791 5.637 5.741 -3.628 0.030 -0.326 CAB 258 3 258 CAD CAD C 0 1 Y N N 25.727 4.861 4.582 -2.827 1.151 -0.445 CAD 258 4 258 CAF CAF C 0 1 Y N N 26.332 5.274 3.392 -1.475 1.067 -0.174 CAF 258 5 258 CAJ CAJ C 0 1 Y N N 27.035 6.489 3.372 -0.922 -0.143 0.220 CAJ 258 6 258 OAI OAI O 0 1 N N N 27.634 6.879 2.200 0.407 -0.228 0.489 OAI 258 7 258 CAH CAH C 0 1 N N N 28.112 8.276 2.209 1.176 0.968 0.345 CAH 258 8 258 CAG CAG C 0 1 N N N 28.430 8.713 0.762 2.639 0.678 0.688 CAG 258 9 258 CLAA CLAA CL 0 0 N N N 26.952 8.699 -0.241 3.322 -0.476 -0.517 CLAA 258 10 258 HAE HAE H 0 1 N N N 27.642 8.194 4.524 -1.301 -2.208 0.650 HAE 258 11 258 HAC HAC H 0 1 N N N 26.546 7.454 6.620 -3.707 -2.050 0.158 HAC 258 12 258 HAB HAB H 0 1 N N N 25.304 5.301 6.645 -4.685 0.098 -0.540 HAB 258 13 258 HAD HAD H 0 1 N N N 25.198 3.920 4.606 -3.258 2.092 -0.752 HAD 258 14 258 HAF HAF H 0 1 N N N 26.260 4.668 2.501 -0.849 1.942 -0.268 HAF 258 15 258 HAH1 HAH1 H 0 0 N N N 27.333 8.929 2.628 1.108 1.322 -0.683 HAH1 258 16 258 HAH2 HAH2 H 0 0 N N N 29.020 8.352 2.826 0.789 1.732 1.020 HAH2 258 17 258 HAG1 HAG1 H 0 0 N N N 28.844 9.732 0.777 3.208 1.607 0.665 HAG1 258 18 258 HAG2 HAG2 H 0 0 N N N 29.157 8.009 0.331 2.699 0.240 1.684 HAG2 258 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 258 CAE CAC DOUB Y N 1 258 CAE CAJ SING Y N 2 258 CAC CAB SING Y N 3 258 CAB CAD DOUB Y N 4 258 CAD CAF SING Y N 5 258 CAF CAJ DOUB Y N 6 258 CAJ OAI SING N N 7 258 OAI CAH SING N N 8 258 CAH CAG SING N N 9 258 CAG CLAA SING N N 10 258 CAE HAE SING N N 11 258 CAC HAC SING N N 12 258 CAB HAB SING N N 13 258 CAD HAD SING N N 14 258 CAF HAF SING N N 15 258 CAH HAH1 SING N N 16 258 CAH HAH2 SING N N 17 258 CAG HAG1 SING N N 18 258 CAG HAG2 SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 258 SMILES ACDLabs 10.04 "2-chloroethyl phenyl ether" 258 SMILES_CANONICAL CACTVS 3.341 ClCCOc1ccccc1 258 SMILES CACTVS 3.341 ClCCOc1ccccc1 258 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)OCCCl" 258 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)OCCCl" 258 InChI InChI 1.03 InChI=1S/C8H9ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2 258 InChIKey InChI 1.03 VQUYNUJARXBNPK-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 258 "SYSTEMATIC NAME" ACDLabs 10.04 "(2-chloroethoxy)benzene" 258 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-chloroethoxybenzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 258 "Create component" 2007-10-01 RCSB 258 "Modify aromatic_flag" 2011-06-04 RCSB 258 "Modify descriptor" 2011-06-04 RCSB #